Neutron scattering study of tantalum monohydride and monodeuteride

Mikhail A. Kuzovnikov; Vladimir E. Antonov; Alexandre S. Ivanov; Thomas Hansen; Stanislav Savvin; Valery I. Kulakov; Marek Tkacz; Alexander I. Kolesnikov

doi:10.1016/j.ijhydene.2021.03.149

Neutron scattering study of tantalum monohydride and monodeuteride

Mikhail A. Kuzovnikov, Vladimir E. Antonov, Alexandre S. Ivanov, Thomas Hansen, Stanislav Savvin, Valery I. Kulakov, Marek Tkacz, Alexander I. Kolesnikov

Direct Geometry

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

Powder samples of TaH_0.89 and TaD_0.96 are synthesized under a hydrogen (deuterium) pressure of 2.8 GPa and a temperature of 250 °C, then quenched to the liquid nitrogen temperature, recovered to ambient pressure and studied by neutron diffraction (ND) and inelastic neutron scattering (INS). The ND study shows that both hydrogen and deuterium atoms occupy tetrahedral interstitial sites in a distorted body centered cubic (bcc) crystal structure of metal atoms, while the ordering scenarios in TaH_0.89 and TaD_0.96 are different. Hydrogen and deuterium atoms are ordered in a layered fashion, forming long period superstructures with space groups P4¯ and P222, respectively, so that the unit cells of the crystal structures of TaH_0.89 and TaD_0.96 are 2×2×7 and 2×2×8 supercells of the initial cubic unit cell. The INS study demonstrates a pronounced “soft” (trumpet-like) anharmonicity of the potential well for H and D atoms.

Original language	English
Pages (from-to)	20630-20639
Number of pages	10
Journal	International Journal of Hydrogen Energy
Volume	46
Issue number	39
DOIs	https://doi.org/10.1016/j.ijhydene.2021.03.149
State	Published - Jun 17 2021

Funding

The work was partly supported by the Russian Foundation for Basic Research [grant No. 20-02-00638 ]. A.I.K. acknowledges the support by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy.

Funders	Funder number
Scientific User Facilities Division
U.S. Department of Energy
Basic Energy Sciences
Russian Foundation for Basic Research	20-02-00638

Keywords

Crystal structure
High-pressure
Hydrogen storage materials
Inelastic neutron scattering
Neutron diffraction
Phonons

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.ijhydene.2021.03.149

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title = "Neutron scattering study of tantalum monohydride and monodeuteride",

abstract = "Powder samples of TaH0.89 and TaD0.96 are synthesized under a hydrogen (deuterium) pressure of 2.8 GPa and a temperature of 250 °C, then quenched to the liquid nitrogen temperature, recovered to ambient pressure and studied by neutron diffraction (ND) and inelastic neutron scattering (INS). The ND study shows that both hydrogen and deuterium atoms occupy tetrahedral interstitial sites in a distorted body centered cubic (bcc) crystal structure of metal atoms, while the ordering scenarios in TaH0.89 and TaD0.96 are different. Hydrogen and deuterium atoms are ordered in a layered fashion, forming long period superstructures with space groups P4¯ and P222, respectively, so that the unit cells of the crystal structures of TaH0.89 and TaD0.96 are 2×2×7 and 2×2×8 supercells of the initial cubic unit cell. The INS study demonstrates a pronounced “soft” (trumpet-like) anharmonicity of the potential well for H and D atoms.",

keywords = "Crystal structure, High-pressure, Hydrogen storage materials, Inelastic neutron scattering, Neutron diffraction, Phonons",

author = "Kuzovnikov, {Mikhail A.} and Antonov, {Vladimir E.} and Ivanov, {Alexandre S.} and Thomas Hansen and Stanislav Savvin and Kulakov, {Valery I.} and Marek Tkacz and Kolesnikov, {Alexander I.}",

note = "Publisher Copyright: {\textcopyright} 2021 Hydrogen Energy Publications LLC",

year = "2021",

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doi = "10.1016/j.ijhydene.2021.03.149",

language = "English",

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T1 - Neutron scattering study of tantalum monohydride and monodeuteride

AU - Kuzovnikov, Mikhail A.

AU - Antonov, Vladimir E.

AU - Ivanov, Alexandre S.

AU - Hansen, Thomas

AU - Savvin, Stanislav

AU - Kulakov, Valery I.

AU - Tkacz, Marek

AU - Kolesnikov, Alexander I.

PY - 2021/6/17

Y1 - 2021/6/17

N2 - Powder samples of TaH0.89 and TaD0.96 are synthesized under a hydrogen (deuterium) pressure of 2.8 GPa and a temperature of 250 °C, then quenched to the liquid nitrogen temperature, recovered to ambient pressure and studied by neutron diffraction (ND) and inelastic neutron scattering (INS). The ND study shows that both hydrogen and deuterium atoms occupy tetrahedral interstitial sites in a distorted body centered cubic (bcc) crystal structure of metal atoms, while the ordering scenarios in TaH0.89 and TaD0.96 are different. Hydrogen and deuterium atoms are ordered in a layered fashion, forming long period superstructures with space groups P4¯ and P222, respectively, so that the unit cells of the crystal structures of TaH0.89 and TaD0.96 are 2×2×7 and 2×2×8 supercells of the initial cubic unit cell. The INS study demonstrates a pronounced “soft” (trumpet-like) anharmonicity of the potential well for H and D atoms.

AB - Powder samples of TaH0.89 and TaD0.96 are synthesized under a hydrogen (deuterium) pressure of 2.8 GPa and a temperature of 250 °C, then quenched to the liquid nitrogen temperature, recovered to ambient pressure and studied by neutron diffraction (ND) and inelastic neutron scattering (INS). The ND study shows that both hydrogen and deuterium atoms occupy tetrahedral interstitial sites in a distorted body centered cubic (bcc) crystal structure of metal atoms, while the ordering scenarios in TaH0.89 and TaD0.96 are different. Hydrogen and deuterium atoms are ordered in a layered fashion, forming long period superstructures with space groups P4¯ and P222, respectively, so that the unit cells of the crystal structures of TaH0.89 and TaD0.96 are 2×2×7 and 2×2×8 supercells of the initial cubic unit cell. The INS study demonstrates a pronounced “soft” (trumpet-like) anharmonicity of the potential well for H and D atoms.

KW - Crystal structure

KW - High-pressure

KW - Hydrogen storage materials

KW - Inelastic neutron scattering

KW - Neutron diffraction

KW - Phonons

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Neutron scattering study of tantalum monohydride and monodeuteride

Abstract

Funding

Keywords

UN SDGs

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